[(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C30H34N4O3 — CID 25192811

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N4O3/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-37-30(36)32-18-16-26(17-19-32)34-28-15-9-8-14-27(28)31-29(34)35/h2-15,23,26H,16-22H2,1H3,(H,31,35)/t23-/m0/s1
InChIKeyZZCOBRRMCZXMNJ-QHCPKHFHSA-N
MW498.63 g/mol
LogP5.19
Rot. Bonds8

About [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 25192811) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID25192811
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N4O3/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-37-30(36)32-18-16-26(17-19-32)34-28-15-9-8-14-27(28)31-29(34)35/h2-15,23,26H,16-22H2,1H3,(H,31,35)/t23-/m0/s1
InChIKeyZZCOBRRMCZXMNJ-QHCPKHFHSA-N
XLogP5.19
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Oxatomide
CID 4615
1-(1-{[4-(6-methyl-5-oxo-3-phenyl-4,5-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10289038
Tbpb
CID 10092649
1-(1-{[4-(5-methyl-6-oxo-3-phenyl-1,6-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10217663
2H-Benzimidazol-2-one, 1,3-dihydro-1-(phenylmethyl)-4-(1-piperazinyl)-
CID 11587610
(R)-3-(2-morpholinoethyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576969
Orphine
CID 21262767
1-(1-{[4-(5-oxo-3-phenyl-4,5-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10152003
1-(1-{[4-(6-oxo-3-phenyl-1,6-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10174144
Fluorphine
CID 145964378
1,3-Dihydro-1-[1-(phenylmethyl)-4-piperidinyl]-2H-benzimidazol-2-one
CID 416359
3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
CID 10026271

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 25192811) is [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is ZZCOBRRMCZXMNJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-37-30(36)32-18-16-26(17-19-32)34-28-15-9-8-14-27(28)31-29(34)35/h2-15,23,26H,16-22H2,1H3,(H,31,35)/t23-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25192811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).